Information card for entry 7052365

Structure parameters

• Chemical name: [1-(3-OMe-5-pyridyl)-2-(2-amino-4-methyl-6-pyrimidyl)-ethyne], 3-Me2N-PhCOOH
• Formula: C22 H23 N5 O3
• Calculated formula: C22 H23 N5 O3
• SMILES: n1c(N)nc(cc1C)C#Cc1cncc(c1)OC.c1(C(=O)O)cc(N(C)C)ccc1
• Title of publication: Balancing intermolecular hydrogen-bond interactions for the directed assembly of binary 1 : 1 co-crystals
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1452
• a: 10.5742 ± 0.0019 Å
• b: 14.599 ± 0.003 Å
• c: 13.519 ± 0.003 Å
• α: 90°
• β: 102.453 ± 0.011°
• γ: 90°
• Cell volume: 2037.9 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1809
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No